1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide

C16H16BrNOS — CID 174480270

IUPAC1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide
SMILESBr.CC(=O)c1ccc(C2Sc3ccccc3N2C)cc1
InChIInChI=1S/C16H15NOS.BrH/c1-11(18)12-7-9-13(10-8-12)16-17(2)14-5-3-4-6-15(14)19-16;/h3-10,16H,1-2H3;1H
InChIKeyXXBHDFCRVAWBHX-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.71
Rot. Bonds2

About 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide

1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide (PubChem CID 174480270) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide.

Molecular Properties

Compound Name1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide
PubChem CID174480270
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide
SMILESBr.CC(=O)c1ccc(C2Sc3ccccc3N2C)cc1
InChIInChI=1S/C16H15NOS.BrH/c1-11(18)12-7-9-13(10-8-12)16-17(2)14-5-3-4-6-15(14)19-16;/h3-10,16H,1-2H3;1H
InChIKeyXXBHDFCRVAWBHX-UHFFFAOYSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide?
The IUPAC name of 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide (CID 174480270) is 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide.
What is the SMILES notation for 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide?
The canonical SMILES for 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide is Br.CC(=O)c1ccc(C2Sc3ccccc3N2C)cc1.
What is the InChIKey of 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide?
The InChIKey is XXBHDFCRVAWBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS.BrH/c1-11(18)12-7-9-13(10-8-12)16-17(2)14-5-3-4-6-15(14)19-16;/h3-10,16H,1-2H3;1H.
What are the key properties of 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide?
1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide has a molecular weight of 350.28 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-2H-1,3-benzothiazol-2-yl)phenyl]ethanone;hydrobromide is sourced from PubChem (CID 174480270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).